Information card for entry 4089471

Structure parameters

• Formula: C26 H19 Fe N3
• Calculated formula: C26 H19 Fe N3
• SMILES: n1(nnc(c1)c1cc2ccccc2c2ccccc12)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Preparation, Structural Characterization, Electrochemistry, and Sensing Properties toward Anions and Cations of Ferrocene-Triazole Derivatives
• Authors of publication: Romero, Tomás; Orenes, Raúl A.; Tárraga, Alberto; Molina, Pedro
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5740
• a: 5.6746 ± 0.0014 Å
• b: 12.386 ± 0.003 Å
• c: 13.467 ± 0.003 Å
• α: 90°
• β: 99.211 ± 0.004°
• γ: 90°
• Cell volume: 934.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No